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2-(Hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxyoxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID a6772c90-8d49-4163-b2cc-57b4a61d4619
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-(hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxyoxane-3,4,5-triol
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
InChI InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(35)12-25(32(18,4)21(20)8-9-31(22,26)3)41-30-29(38)28(37)27(36)24(14-34)40-30/h16-30,34-38H,5-15H2,1-4H3
InChI Key NGIWZTHACNOTTF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O9
Molecular Weight 594.80 g/mol
Exact Mass 594.37678330 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl)oxyoxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5246 52.46%
Caco-2 - 0.8518 85.18%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6174 61.74%
OATP2B1 inhibitior - 0.5853 58.53%
OATP1B1 inhibitior + 0.9055 90.55%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.6250 62.50%
BSEP inhibitior - 0.8445 84.45%
P-glycoprotein inhibitior + 0.5893 58.93%
P-glycoprotein substrate - 0.7043 70.43%
CYP3A4 substrate + 0.7390 73.90%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8164 81.64%
CYP3A4 inhibition - 0.9473 94.73%
CYP2C9 inhibition - 0.9215 92.15%
CYP2C19 inhibition - 0.8997 89.97%
CYP2D6 inhibition - 0.9561 95.61%
CYP1A2 inhibition - 0.9215 92.15%
CYP2C8 inhibition + 0.6700 67.00%
CYP inhibitory promiscuity - 0.9616 96.16%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6223 62.23%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9267 92.67%
Skin irritation - 0.6555 65.55%
Skin corrosion - 0.9521 95.21%
Ames mutagenesis - 0.7824 78.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6713 67.13%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.9072 90.72%
skin sensitisation - 0.9420 94.20%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.6802 68.02%
Acute Oral Toxicity (c) I 0.8185 81.85%
Estrogen receptor binding + 0.5788 57.88%
Androgen receptor binding + 0.6665 66.65%
Thyroid receptor binding - 0.5953 59.53%
Glucocorticoid receptor binding + 0.5444 54.44%
Aromatase binding + 0.6539 65.39%
PPAR gamma + 0.5547 55.47%
Honey bee toxicity - 0.5499 54.99%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7523 75.23%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.66% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.24% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.07% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 94.40% 98.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.35% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.06% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.99% 89.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.02% 97.25%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.79% 92.86%
CHEMBL5255 O00206 Toll-like receptor 4 87.80% 92.50%
CHEMBL259 P32245 Melanocortin receptor 4 85.87% 95.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.83% 92.94%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.25% 97.28%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.99% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.81% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.32% 97.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.27% 95.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.76% 97.86%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.38% 96.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.93% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.70% 100.00%
CHEMBL233 P35372 Mu opioid receptor 82.31% 97.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.15% 92.62%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.09% 95.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.83% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.71% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.62% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.41% 86.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.45% 93.04%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.44% 98.99%
CHEMBL249 P25103 Neurokinin 1 receptor 80.38% 99.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Ornithogalum thyrsoides

Cross-Links

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PubChem 72808895
LOTUS LTS0106390
wikiData Q105178954